WebWe propose three small sets of barrier heights for heavy-atom transfer, nucleophilic substitution, and unimolecular and association reactions as benchmarks for comparing and developing theoretical methods. We chose the data sets to be statistically representative subsets of the NHTBH38/04 database. Each data set consists of 6 barrier heights; we call … WebMar 5, 2012 · The amino moiety of an aminopyrimidinyl phosphane allows rapid functionalization of the ligand with a silylated side chain containing a urea linker for catalyst heterogenization. The urea group...
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WebJ. Chem. Theory Comput. 2007, 3, 569-582 569 Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics Jingjing Zheng, Yan Zhao, and Donald G. Truhlar* Department of Chemistry and Supercomputing Institute, UniVersity of Minnesota, Minneapolis, … WebNov 1, 2016 · Surface bonded Rh-bis(diarylphosphine) on magnetic nanoparticles as a recyclable catalyst for hydroformylation of olefins lora bake off
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